2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine

C17H14F3N5O4 — CID 15998096

IUPAC2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(-n3nc(OC)c([N+](=O)[O-])c3C)n2)c1
InChIInChI=1S/C17H14F3N5O4/c1-9-14(25(26)27)15(29-3)23-24(9)16-21-12(8-13(22-16)17(18,19)20)10-5-4-6-11(7-10)28-2/h4-8H,1-3H3
InChIKeyVGNPNVKMYMACAQ-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.58
Rot. Bonds5

About 2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine

2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 15998096) has the molecular formula C17H14F3N5O4 and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID15998096
Molecular FormulaC17H14F3N5O4
Molecular Weight409.32 g/mol
Exact Mass409.10
IUPAC Name2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(-n3nc(OC)c([N+](=O)[O-])c3C)n2)c1
InChIInChI=1S/C17H14F3N5O4/c1-9-14(25(26)27)15(29-3)23-24(9)16-21-12(8-13(22-16)17(18,19)20)10-5-4-6-11(7-10)28-2/h4-8H,1-3H3
InChIKeyVGNPNVKMYMACAQ-UHFFFAOYSA-N
XLogP3.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine (CID 15998096) is 2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine is COc1cccc(-c2cc(C(F)(F)F)nc(-n3nc(OC)c([N+](=O)[O-])c3C)n2)c1.
What is the InChIKey of 2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is VGNPNVKMYMACAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O4/c1-9-14(25(26)27)15(29-3)23-24(9)16-21-12(8-13(22-16)17(18,19)20)10-5-4-6-11(7-10)28-2/h4-8H,1-3H3.
What are the key properties of 2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 409.32 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 15998096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).